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IBS-ZINC00754748

 MMsINC code: MMs01757990
Type: Neutral
Formula: C22H16N2O6
SMILES:   OC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(ccc2)C(O)=O)ccc1
InChI:   InChI=1/C22H16N2O6/c25-19(23-17-5-1-3-15(11-17)21(27)28)13-7-9-14(10-8-13)20(26)24-18-6-2-4-16(12-18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.378 g/mol  logS: -5.26366  SlogP: 3.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00816658  Sterimol/B1: 2.46691  Sterimol/B2: 2.67504  Sterimol/B3: 2.94249
  Sterimol/B4: 6.40726  Sterimol/L: 21.7802 
 
 Surface and Volume Properties
  Accessible surface: 662.54  Positive charged surface: 350.67  Negative charged surface: 311.869  Volume: 357.75
  Hydrophobic surface: 394.165  Hydrophilic surface: 268.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01757991
IBS-ZINC00754748